[5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1-difluoropentan-3-yl]phosphonic acid

C11H16F2N5O5P — CID 142625056

IUPAC[5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1-difluoropentan-3-yl]phosphonic acid
SMILESNc1nc2c(ncn2COCCC(CC(F)F)P(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C11H16F2N5O5P/c12-7(13)3-6(24(20,21)22)1-2-23-5-18-4-15-8-9(18)16-11(14)17-10(8)19/h4,6-7H,1-3,5H2,(H2,20,21,22)(H3,14,16,17,19)
InChIKeyLEECVGBSCMADEZ-UHFFFAOYSA-N
MW367.25 g/mol
LogP0.27
Rot. Bonds8

About [5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1-difluoropentan-3-yl]phosphonic acid

[5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1-difluoropentan-3-yl]phosphonic acid (PubChem CID 142625056) has the molecular formula C11H16F2N5O5P and a molecular weight of 367.25 g/mol. Its IUPAC name is [5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1-difluoropentan-3-yl]phosphonic acid.

Molecular Properties

Compound Name[5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1-difluoropentan-3-yl]phosphonic acid
PubChem CID142625056
Molecular FormulaC11H16F2N5O5P
Molecular Weight367.25 g/mol
Exact Mass367.09
IUPAC Name[5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1-difluoropentan-3-yl]phosphonic acid
SMILESNc1nc2c(ncn2COCCC(CC(F)F)P(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C11H16F2N5O5P/c12-7(13)3-6(24(20,21)22)1-2-23-5-18-4-15-8-9(18)16-11(14)17-10(8)19/h4,6-7H,1-3,5H2,(H2,20,21,22)(H3,14,16,17,19)
InChIKeyLEECVGBSCMADEZ-UHFFFAOYSA-N
XLogP0.27
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethylphosphonic acid
CID 135787101
2-amino-9-[2-[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxymethoxy]ethoxymethyl]-1H-purin-6-one
CID 138393908
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-N-methylphosphonamidic acid
CID 135992380
tetralithium;2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;dioxido-oxo-(phosphonatomethyl)-λ5-phosphane
CID 173301328
2-amino-9-[2-(2-aminoethoxy)ethoxymethyl]-1H-purin-6-one
CID 135465380
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2,3-dimethylbutanoate
CID 135992007
2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;butanedioic acid
CID 135753375
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl dihydrogen phosphate;deuterio(fluoro)methane;N,N-diethylethanamine;methane
CID 157201062
tris(2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-2-amino-3-methylbutanoate);dihydrochloride
CID 173044394
2-amino-9-(2-hydroxyethoxymethyl)-1H-purin-6-one;prop-2-enoate
CID 135763277
[(2S)-1-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid
CID 135542259
[2-(2-amino-6-oxo-1H-purin-9-yl)-1-(2-fluoroethoxy)ethoxy]methylphosphonic acid
CID 135446907

Frequently Asked Questions

What is the IUPAC name of [5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1-difluoropentan-3-yl]phosphonic acid?
The IUPAC name of [5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1-difluoropentan-3-yl]phosphonic acid (CID 142625056) is [5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1-difluoropentan-3-yl]phosphonic acid.
What is the SMILES notation for [5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1-difluoropentan-3-yl]phosphonic acid?
The canonical SMILES for [5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1-difluoropentan-3-yl]phosphonic acid is Nc1nc2c(ncn2COCCC(CC(F)F)P(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of [5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1-difluoropentan-3-yl]phosphonic acid?
The InChIKey is LEECVGBSCMADEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N5O5P/c12-7(13)3-6(24(20,21)22)1-2-23-5-18-4-15-8-9(18)16-11(14)17-10(8)19/h4,6-7H,1-3,5H2,(H2,20,21,22)(H3,14,16,17,19).
What are the key properties of [5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1-difluoropentan-3-yl]phosphonic acid?
[5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1-difluoropentan-3-yl]phosphonic acid has a molecular weight of 367.25 g/mol, XLogP of 0.27, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]-1,1-difluoropentan-3-yl]phosphonic acid is sourced from PubChem (CID 142625056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).